[molpro-user] Sign of Non-Adiabatic Coupling Matrix Elements (NACME)

[T J Dhilip Kumar]

Dear Molpro Users,

When calculating the non-adiabatic coupling matrix 
elements (NACME) for H+ + CO system in Molpro, the 
computed values is inconsistent with the sign of NACME 
reported recently. It is different only in the sign of 
the NACME but the magnitude are the same with the reported 
values for the system. The recently reported NACME is 
computed using their own code.

Could anyone provide more details with respect to sign 
of NACME?  

Thanks in advance.

Sincerely,
Dhilip Kumar


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T J DHILIP KUMAR                              
RESEARCH SCHOLAR                                       
C/O DR.SANJAY KUMAR
LAB:                                                            
117 THEORY LAB		        	 
DEPARTMENT OF CHEMISTRY	       	        
INDIAN INSTITUTE OF TECHNOLOGY-MADRAS	 	
ADYAR, CHENNAI 600 036		       	
INDIA				  
EMAIL: dhilip at chem.iitm.ac.in
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